3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

• ChemBase ID: 271991
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)NC(C1=O)CCC(=O)O)c1cc(ccc1)C
• Canonical SMILES: OC(=O)CCC1NC(=O)N(C1=O)c1cccc(c1)C
• InChI: InChI=1S/C13H14N2O4/c1-8-3-2-4-9(7-8)15-12(18)10(14-13(15)19)5-6-11(16)17/h2-4,7,10H,5-6H2,1H3,(H,14,19)(H,16,17)
• InChIKey: WNKQCLSBJZXWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• Synonyms: 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD12691255
• PubChem SID: 164327901
• PubChem CID: 43624648

CALCULATED PROPERTIES

• Acid pKa: 3.8660543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47798085
• LogD (pH = 7.4): -2.0703497
• Log P: 1.160449
• Molar Refractivity: 66.0459 cm^3
• Polarizability: 25.409575 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.174

Product Information

• Purity: 95%